6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

C17H12BrClF3N5 — CID 22541226

IUPAC6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Br)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H12BrClF3N5/c18-10-2-4-11(5-3-10)26-15-14(23)16(25-8-24-15)27-13-7-9(17(20,21)22)1-6-12(13)19/h1-8H,23H2,(H2,24,25,26,27)
InChIKeyDUPSTHFKYIXEBL-UHFFFAOYSA-N
MW458.67 g/mol
LogP5.98
Rot. Bonds4

About 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 22541226) has the molecular formula C17H12BrClF3N5 and a molecular weight of 458.67 g/mol. Its IUPAC name is 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID22541226
Molecular FormulaC17H12BrClF3N5
Molecular Weight458.67 g/mol
Exact Mass456.99
IUPAC Name6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Br)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H12BrClF3N5/c18-10-2-4-11(5-3-10)26-15-14(23)16(25-8-24-15)27-13-7-9(17(20,21)22)1-6-12(13)19/h1-8H,23H2,(H2,24,25,26,27)
InChIKeyDUPSTHFKYIXEBL-UHFFFAOYSA-N
XLogP5.98
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 22541138
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
CID 22541271
4-N-butan-2-yl-6-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541308
4-bromo-2-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 65342953
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22541281
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769
4-N-(3,5-dimethylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541066
4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547329
6-N-(4-bromophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544983

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 22541226) is 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(Br)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is DUPSTHFKYIXEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF3N5/c18-10-2-4-11(5-3-10)26-15-14(23)16(25-8-24-15)27-13-7-9(17(20,21)22)1-6-12(13)19/h1-8H,23H2,(H2,24,25,26,27).
What are the key properties of 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 458.67 g/mol, XLogP of 5.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).